Oclacitinib maleate

C19H27N5O6SCAS 1208319-27-0453.51 g/mol

Open in Covalent MOL file
NHSOONNNHNOHOOOH
AlkeneCarboxylic acidSulfonamideTertiary amine

Properties

Molecular formula
C19H27N5O6S
Molar mass
453.51 g/mol
Exact mass
453.1682 Da
logP
1.21Crippen estimate
Polar surface area
165.6 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
7
Stereocentres
r, rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
1208319-27-0
SMILES
CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1.O=C(O)/C=CC(=O)O
InChIKey
VQIGDTLRBSNOBV-VQIYXBGXNA-N
InChI
InChI=1/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo[2,3-D]pyrimidin-4-ylamino)-, trans-, (2Z)-2-butenedioate (1:?)
  • PF 03394197-11
  • Apoquel

Work with Oclacitinib maleate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid, defined stereoisomer Maleic acid110-16-7Free acid Poly(maleic acid)26099-09-2Free acid Oclacitinib1208319-26-9Free base, stereo not defined Iron(II) fumarate141-01-5Salt, defined stereoisomer Enalapril maleate76095-16-4Salt, defined stereoisomer Pyrilamine maleate59-33-6Salt Chlorpheniramine maleate113-92-8Salt Timolol maleate26921-17-5Salt, defined stereoisomer Sodium fumarate5873-57-4Salt, defined stereoisomer Clemastine fumarate14976-57-9Salt, defined stereoisomer Calcium fumarate19855-56-2Salt, defined stereoisomer

Similar compounds

N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine477600-74-141 % similar Epitofacitinib, (3R,4S)-1092578-46-538 % similar (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile1092578-48-738 % similar Tofacitinib477600-75-238 % similar N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine477600-73-035 % similar Capivasertib1143532-39-135 % similar Tofacitinib citrate540737-29-934 % similar 2-(7H-Pyrrolo[2,3-D]pyrimidin-4-yl)isoindoline-1,3-dione741686-49-734 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook